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Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method

[Image: see text] The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory (DFT) molecular dynamics. AWV calculates the spectra by the Fourier Transform of the time correlation functions...

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Detalles Bibliográficos
Autor principal: Galimberti, Daria Ruth
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558311/
https://www.ncbi.nlm.nih.gov/pubmed/36112978
http://dx.doi.org/10.1021/acs.jctc.2c00736

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